PC-Compounds ::= {
{
id {
id cid 439456
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39
},
element {
p,
p,
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
5,
6,
7,
7,
8,
8,
9,
9,
10,
11,
12,
13,
14,
15,
19,
19,
19,
20,
20,
21,
21,
21,
22,
23,
23,
24
},
aid2 {
4,
10,
11,
16,
5,
12,
13,
17,
6,
14,
15,
18,
19,
20,
21,
22,
31,
23,
32,
24,
33,
34,
35,
36,
37,
38,
39,
20,
22,
25,
23,
26,
22,
24,
27,
28,
24,
29,
30
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 19,
above 4,
top 20,
bottom 22,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 5,
top 19,
bottom 23,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 6,
top 22,
bottom 24,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 7,
top 21,
bottom 19,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 8,
top 24,
bottom 20,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 9,
top 21,
bottom 23,
below 30,
parity clockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39
},
conformers {
{
x {
{ 68671, 10, -4 },
{ 3403, 10, -3 },
{ 77331, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 63671, 10, -4 },
{ 25369, 10, -4 },
{ 2903, 10, -3 },
{ 77331, 10, -4 },
{ 87331, 10, -4 },
{ 73671, 10, -4 },
{ 3903, 10, -3 },
{ 67331, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 6538, 10, -3 },
{ 5135, 10, -3 },
{ 7404, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 6538, 10, -3 },
{ 827, 10, -2 },
{ 4269, 10, -3 },
{ 54641, 10, -4 },
{ 77331, 10, -4 },
{ 57471, 10, -4 },
{ 2, 10, 0 },
{ 2283, 10, -3 },
{ 827, 10, -2 },
{ 90431, 10, -4 }
},
y {
{ 2345, 10, -3 },
{ 345, 10, -3 },
{ -2155, 10, -3 },
{ 1845, 10, -3 },
{ 845, 10, -3 },
{ -1155, 10, -3 },
{ 845, 10, -3 },
{ -1155, 10, -3 },
{ -2155, 10, -3 },
{ 2845, 10, -3 },
{ 3211, 10, -3 },
{ -155, 10, -3 },
{ 1211, 10, -3 },
{ -3155, 10, -3 },
{ -2155, 10, -3 },
{ 1479, 10, -3 },
{ -521, 10, -3 },
{ -2155, 10, -3 },
{ 845, 10, -3 },
{ 345, 10, -3 },
{ -655, 10, -3 },
{ 345, 10, -3 },
{ -655, 10, -3 },
{ -1155, 10, -3 },
{ 1155, 10, -3 },
{ 965, 10, -3 },
{ -345, 10, -3 },
{ 965, 10, -3 },
{ -1275, 10, -3 },
{ -1465, 10, -3 },
{ 535, 10, -3 },
{ -1775, 10, -3 },
{ -2465, 10, -3 },
{ 3465, 10, -3 },
{ 3211, 10, -3 },
{ 155, 10, -3 },
{ 1211, 10, -3 },
{ -3465, 10, -3 },
{ -26919, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
19,
20,
21,
22,
23,
24
},
aid2 {
4,
5,
6,
7,
8,
9
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 574, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 15
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 9
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 6
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value binary '00000371C0603C030000000000000000000000000000000000003000
00000000000000000000001A00000820000814A080020000000003100040000000800000000000
00000000000000011002000000004000050000010001C060040000000000000000000200001000
008000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(1R,2S,3R,4R,5S,6R)-2,3,5-trihydroxy-4,6-diphosphonooxy-c
yclohexyl] dihydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(1R,2S,3R,4R,5S,6R)-2,3,5-trihydroxy-4,6-diphosphonooxycy
clohexyl] dihydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(1R,2S,3R,4R,5S,6R<
/I>)-2,3,5-trihydroxy-4,6-diphosphonooxycyclohexyl] dihydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(1R,2S,3R,4R,5S,6R)-2,3,5-trihydroxy-4,6-diphosphonooxycy
clohexyl] dihydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(1R,2S,3R,4R,5S,6R)-2,3,5-tris(oxidanyl)-4,6-diphosphonoo
xy-cyclohexyl] dihydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(1R,2S,3R,4R,5S,6R)-2,3,5-trihydroxy-4,6-diphosphonooxy-c
yclohexyl] dihydrogen phosphate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,1
7)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,
2+,3+,4-,5-,6-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MMWCIQZXVOZEGG-XJTPDSDZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -7, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "419.96238076"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C6H15O15P3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "420.10"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1(C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[C@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)O)OP(=O
)(O)O)OP(=O)(O)O)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 261, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "419.96238076"
}
},
count {
heavy-atom 24,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}